3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium

C24H24Cl3N2S+ — CID 10529805

IUPAC3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H24Cl3N2S/c1-29(2,16-17-8-10-19(26)20(27)14-17)13-5-12-28-21-6-3-4-7-23(21)30-24-11-9-18(25)15-22(24)28/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3/q+1
InChIKeyFXXODVQDKRTWKN-UHFFFAOYSA-N
MW478.90 g/mol
LogP7.92
Rot. Bonds6

About 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium

3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium (PubChem CID 10529805) has the molecular formula C24H24Cl3N2S+ and a molecular weight of 478.90 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
PubChem CID10529805
Molecular FormulaC24H24Cl3N2S+
Molecular Weight478.90 g/mol
Exact Mass477.07
IUPAC Name3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H24Cl3N2S/c1-29(2,16-17-8-10-19(26)20(27)14-17)13-5-12-28-21-6-3-4-7-23(21)30-24-11-9-18(25)15-22(24)28/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3/q+1
InChIKeyFXXODVQDKRTWKN-UHFFFAOYSA-N
XLogP7.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.90
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium (CID 10529805) is 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium is C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium?
The InChIKey is FXXODVQDKRTWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl3N2S/c1-29(2,16-17-8-10-19(26)20(27)14-17)13-5-12-28-21-6-3-4-7-23(21)30-24-11-9-18(25)15-22(24)28/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3/q+1.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium?
3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium has a molecular weight of 478.90 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium is sourced from PubChem (CID 10529805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).